Comparison of various density functional methods for computing bond dissociation energies

被引：33

作者：

Wiener, JJM ^{[1
]}

Politzer, P ^{[1
]}

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 427卷

关键词：

DFT; reaction energetics; bond dissociation energies;

D O I：

10.1016/S0166-1280(97)00218-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Nine density functional procedures, differing in their combinations of exchange and correlation functionals and basis sets, were tested for accuracy in computing bond dissociation energies. The best are found to be, in order, the B3P86/6-31+G**, B3P86/6-31+G* and B3PW91/6-31G**. The average error for each of these is less than 2.5 kcal mol(-1). (C) 1998 Elsevier Science B.V.

引用

页码：171 / 174

页数：4

共 50 条

[21] Density functional theory calculations on S-S bond dissociation energies of disulfides
Yang, Yi-Meng
Yu, Hai-Zhu
Sun, Xiao-Hui
Dang, Zhi-Min
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2016, 29 (01) : 6 - 13
[22] Bond dissociation energies of the tungsten fluorides and their singly charged ions: A density functional survey
Dyall, KG
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (17): : 4077 - 4083
[23] The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional and complete basis set methods
Shao, JX
Cheng, XL
Yang, XD
He, B
CHINESE PHYSICS, 2006, 15 (02): : 329 - 333
[24] Validation of density functional methods for computing structures and energies of mercury(IV) complexes
Riedel, S
Straka, M
Kaupp, M
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (06) : 1122 - 1127
[25] Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory
Xinfang Su
Xinlu Cheng
Yonggang Liu
Qinghuan Li
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (03) : 515 - 521
[26] Density functional calculations of bond dissociation energies for NO2 scission in some nitroaromatic molecules
Rice, BM
Sahu, S
Owens, FJ
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 583 : 69 - 72
[27] Density functional study of the Fe-CO bond dissociation energies of Fe(CO)5
González-Blanco, O
Branchadell, V
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (02): : 778 - 783
[28] Prediction of methyl C-H bond dissociation energies by density functional theory calculations
Korth, HG
Sicking, W
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1997, (04): : 715 - 719
[29] BOND DISSOCIATION ENERGIES
SZWARC, M
QUARTERLY REVIEWS, 1951, 5 (01): : 22 - 43
[30] Application of density functional theory/Hartree-Fock hybrid methods. Geometries and bond dissociation energies of Al+ complexes
Chem Phys Lett, 3-4 (387):

← 1 2 3 4 5 →